N-(6-chloro-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C23H24ClN5O3 — CID 129229697

IUPACN-(6-chloro-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(O)c1nn(CC(=O)N2C3CCC(C3)C2C(=O)Nc2cccc(Cl)n2)c2ccccc12
InChIInChI=1S/C23H24ClN5O3/c1-13(30)21-16-5-2-3-6-17(16)28(27-21)12-20(31)29-15-10-9-14(11-15)22(29)23(32)26-19-8-4-7-18(24)25-19/h2-8,13-15,22,30H,9-12H2,1H3,(H,25,26,32)
InChIKeyWOIKGBBEFOAUMM-UHFFFAOYSA-N
MW453.93 g/mol
LogP3.16
Rot. Bonds5

About N-(6-chloro-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

N-(6-chloro-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 129229697) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is N-(6-chloro-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID129229697
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC NameN-(6-chloro-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(O)c1nn(CC(=O)N2C3CCC(C3)C2C(=O)Nc2cccc(Cl)n2)c2ccccc12
InChIInChI=1S/C23H24ClN5O3/c1-13(30)21-16-5-2-3-6-17(16)28(27-21)12-20(31)29-15-10-9-14(11-15)22(29)23(32)26-19-8-4-7-18(24)25-19/h2-8,13-15,22,30H,9-12H2,1H3,(H,25,26,32)
InChIKeyWOIKGBBEFOAUMM-UHFFFAOYSA-N
XLogP3.16
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of N-(6-chloro-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 129229697) is N-(6-chloro-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for N-(6-chloro-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for N-(6-chloro-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(O)c1nn(CC(=O)N2C3CCC(C3)C2C(=O)Nc2cccc(Cl)n2)c2ccccc12.
What is the InChIKey of N-(6-chloro-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is WOIKGBBEFOAUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c1-13(30)21-16-5-2-3-6-17(16)28(27-21)12-20(31)29-15-10-9-14(11-15)22(29)23(32)26-19-8-4-7-18(24)25-19/h2-8,13-15,22,30H,9-12H2,1H3,(H,25,26,32).
What are the key properties of N-(6-chloro-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
N-(6-chloro-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 453.93 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 129229697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).